(4aS,8aS)-2-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinolin-4a-ol

• ChemBase编号: 701966
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(nc(c(o1)C)CN1C[C@H]2[C@](CC1)(O)CCCC2)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CC[C@@]2([C@H](C1)CCCC2)O)C)OC
• InChI: InChI=1S/C22H30N2O4/c1-15-19(14-24-11-10-22(25)9-5-4-6-16(22)13-24)23-21(28-15)18-12-17(26-2)7-8-20(18)27-3/h7-8,12,16,25H,4-6,9-11,13-14H2,1-3H3/t16-,22-/m0/s1
• InChIKey: USJHDKVBMPFBEH-AOMKIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.471874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12678894
• LogD (pH = 7.4): 1.6449515
• Log P: 2.42832
• 摩尔折射率: 118.0673 cm^3
• 极化性: 42.48967 Å^3
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.56
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5